N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C32H37N9O2 — CID 146783986

About N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 146783986) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 146783986
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
• InChI: InChI=1S/C32H37N9O2/c1-32(2,3)26-17-24(38-43-26)18-27(42)36-23-9-11-25(12-10-23)41-31-28(30(33)34-20-35-31)29(37-41)22-7-5-21(6-8-22)19-40-15-13-39(4)14-16-40/h5-12,17,20H,13-16,18-19H2,1-4H3,(H,36,42)(H2,33,34,35)
• InChIKey: RUFPLUKQAYZOTI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 131.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 146783986) is N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.

What is the InChIKey of N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is RUFPLUKQAYZOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-32(2,3)26-17-24(38-43-26)18-27(42)36-23-9-11-25(12-10-23)41-31-28(30(33)34-20-35-31)29(37-41)22-7-5-21(6-8-22)19-40-15-13-39(4)14-16-40/h5-12,17,20H,13-16,18-19H2,1-4H3,(H,36,42)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 579.71 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 146783986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).